REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2fhh_1_Y DATA FIRST_RESID 8 DATA SEQUENCE SPEQAMRERS ELARKGIARA KSVVALAYAG GVLFVAENPS RSLQKISELY DATA SEQUENCE DRVGFAAAGK FNEFDNLRRG GIQFADTRGY AYDRRDVTGR QLANVYAQTL DATA SEQUENCE GTIFTEQAKP YEVELCVAEV AHYGETKRPE LYRITYDGSI ADEPHFVVMG DATA SEQUENCE GTTEPIANAL KESYAENASL TDALRIAVAA LRAGSXXXXX XXXXXLGVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALLVDQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.595 174.600 -0.008 0.000 1.055 8 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 8 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 9 P HA -0.275 nan 4.420 nan 0.000 0.222 9 P C 1.514 178.808 177.300 -0.010 0.000 1.157 9 P CA 2.053 65.144 63.100 -0.014 0.000 0.905 9 P CB 0.172 31.866 31.700 -0.009 0.000 0.792 10 E N -0.620 119.580 120.200 0.000 0.000 2.028 10 E HA -0.240 4.110 4.350 0.000 0.000 0.191 10 E C 2.300 178.907 176.600 0.012 0.000 0.988 10 E CA 1.093 57.499 56.400 0.010 0.000 0.799 10 E CB -0.426 29.282 29.700 0.013 0.000 0.755 10 E HN 0.181 nan 8.360 nan 0.000 0.447 11 Q N -0.284 119.520 119.800 0.007 0.000 2.170 11 Q HA -0.167 4.173 4.340 0.000 0.000 0.203 11 Q C 2.009 178.009 176.000 0.000 0.000 0.976 11 Q CA 1.215 57.023 55.803 0.008 0.000 0.858 11 Q CB -0.152 28.589 28.738 0.005 0.000 0.907 11 Q HN 0.384 nan 8.270 nan 0.000 0.433 12 A N 0.740 123.552 122.820 -0.013 0.000 1.883 12 A HA -0.211 4.109 4.320 0.000 0.000 0.217 12 A C 2.020 179.573 177.584 -0.051 0.000 1.186 12 A CA 1.597 53.614 52.037 -0.033 0.000 0.624 12 A CB -0.521 18.453 19.000 -0.043 0.000 0.822 12 A HN 0.400 nan 8.150 nan 0.000 0.444 13 M N -1.166 118.405 119.600 -0.048 0.000 2.267 13 M HA -0.109 4.371 4.480 0.000 0.000 0.263 13 M C 2.170 178.490 176.300 0.034 0.000 1.063 13 M CA 1.408 56.673 55.300 -0.059 0.000 1.090 13 M CB -1.031 31.570 32.600 0.000 0.000 1.392 13 M HN 0.463 nan 8.290 nan 0.000 0.422 14 R N 0.127 120.656 120.500 0.048 0.000 2.090 14 R HA -0.075 4.265 4.340 0.000 0.000 0.228 14 R C 2.024 178.364 176.300 0.067 0.000 1.110 14 R CA 0.959 57.107 56.100 0.079 0.000 0.973 14 R CB 0.138 30.472 30.300 0.056 0.000 0.869 14 R HN 0.429 nan 8.270 nan 0.000 0.440 15 E N -0.252 119.964 120.200 0.027 0.000 2.107 15 E HA -0.144 4.206 4.350 0.000 0.000 0.191 15 E C 1.995 178.604 176.600 0.014 0.000 0.982 15 E CA 0.606 57.015 56.400 0.015 0.000 0.809 15 E CB 0.179 29.877 29.700 -0.003 0.000 0.756 15 E HN 0.208 nan 8.360 nan 0.000 0.459 16 R N 0.628 121.122 120.500 -0.010 0.000 2.080 16 R HA -0.095 4.245 4.340 0.000 0.000 0.236 16 R C 2.474 178.869 176.300 0.159 0.000 1.137 16 R CA 1.230 57.320 56.100 -0.017 0.000 0.943 16 R CB -1.055 29.070 30.300 -0.291 0.000 0.846 16 R HN 0.070 nan 8.270 nan 0.000 0.431 17 S N 1.456 117.344 115.700 0.314 0.000 2.359 17 S HA -0.181 4.289 4.470 0.000 0.000 0.223 17 S C 1.811 176.455 174.600 0.074 0.000 1.039 17 S CA 1.234 59.674 58.200 0.400 0.000 1.042 17 S CB -0.236 63.222 63.200 0.430 0.000 0.915 17 S HN 0.301 nan 8.310 nan 0.000 0.439 18 E N 1.175 121.416 120.200 0.069 0.000 2.033 18 E HA -0.175 4.175 4.350 0.000 0.000 0.199 18 E C 2.147 178.722 176.600 -0.040 0.000 1.011 18 E CA 1.161 57.569 56.400 0.013 0.000 0.815 18 E CB -0.626 29.089 29.700 0.025 0.000 0.755 18 E HN 0.472 nan 8.360 nan 0.000 0.451 19 L N 0.424 121.630 121.223 -0.030 0.000 1.997 19 L HA -0.285 4.056 4.340 0.000 0.000 0.216 19 L C 2.378 179.192 176.870 -0.093 0.000 1.074 19 L CA 2.365 57.180 54.840 -0.041 0.000 0.763 19 L CB -0.386 41.662 42.059 -0.018 0.000 0.890 19 L HN 0.125 nan 8.230 nan 0.000 0.434 20 A N -0.345 122.373 122.820 -0.170 0.000 1.858 20 A HA -0.250 4.070 4.320 0.000 0.000 0.216 20 A C 2.455 179.793 177.584 -0.410 0.000 1.190 20 A CA 1.758 53.595 52.037 -0.333 0.000 0.617 20 A CB -0.792 17.835 19.000 -0.621 0.000 0.827 20 A HN 0.485 nan 8.150 nan 0.000 0.443 21 R N 0.154 120.359 120.500 -0.491 0.000 2.105 21 R HA -0.150 4.190 4.340 0.000 0.000 0.239 21 R C 2.041 178.286 176.300 -0.091 0.000 1.135 21 R CA 1.968 57.918 56.100 -0.250 0.000 0.967 21 R CB -0.353 29.893 30.300 -0.090 0.000 0.861 21 R HN 0.624 nan 8.270 nan 0.000 0.442 22 K N -1.207 119.147 120.400 -0.077 0.000 2.002 22 K HA -0.078 4.242 4.320 0.000 0.000 0.209 22 K C 2.118 178.702 176.600 -0.027 0.000 1.048 22 K CA 1.381 57.648 56.287 -0.034 0.000 0.930 22 K CB -0.469 32.015 32.500 -0.027 0.000 0.714 22 K HN 0.295 nan 8.250 nan 0.000 0.438 23 G N 2.144 110.919 108.800 -0.042 0.000 2.469 23 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 23 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 23 G C 1.449 176.350 174.900 0.001 0.000 1.150 23 G CA 0.997 46.084 45.100 -0.021 0.000 0.763 23 G HN 0.116 nan 8.290 nan 0.000 0.561 24 I N 1.656 122.223 120.570 -0.005 0.000 2.226 24 I HA -0.096 4.074 4.170 0.000 0.000 0.245 24 I C 3.210 179.349 176.117 0.037 0.000 1.100 24 I CA 1.238 62.560 61.300 0.036 0.000 1.374 24 I CB -1.584 36.451 38.000 0.059 0.000 1.057 24 I HN 0.253 nan 8.210 nan 0.000 0.413 25 A N 2.480 125.314 122.820 0.023 0.000 1.865 25 A HA -0.234 4.086 4.320 0.000 0.000 0.217 25 A C 2.490 180.089 177.584 0.024 0.000 1.191 25 A CA 2.137 54.189 52.037 0.024 0.000 0.623 25 A CB -0.822 18.189 19.000 0.018 0.000 0.826 25 A HN 0.560 nan 8.150 nan 0.000 0.444 26 R N -0.177 120.335 120.500 0.019 0.000 2.285 26 R HA 0.260 4.600 4.340 0.000 0.000 0.213 26 R C 0.894 177.212 176.300 0.029 0.000 1.068 26 R CA 0.761 56.872 56.100 0.019 0.000 1.004 26 R CB -0.529 29.778 30.300 0.012 0.000 0.873 26 R HN 0.401 nan 8.270 nan 0.000 0.467 27 A N 1.773 124.617 122.820 0.041 0.000 2.313 27 A HA 0.272 4.592 4.320 0.000 0.000 0.261 27 A C -0.311 177.306 177.584 0.056 0.000 1.090 27 A CA -0.671 51.403 52.037 0.061 0.000 0.807 27 A CB 0.467 19.522 19.000 0.090 0.000 1.055 27 A HN 0.354 nan 8.150 nan 0.000 0.492 28 K N 0.270 120.709 120.400 0.066 0.000 2.143 28 K HA 0.360 4.680 4.320 0.000 0.000 0.239 28 K C -0.217 176.409 176.600 0.043 0.000 1.048 28 K CA -0.100 56.218 56.287 0.051 0.000 0.867 28 K CB 0.136 32.669 32.500 0.056 0.000 1.088 28 K HN 0.500 nan 8.250 nan 0.000 0.510 29 S N 0.207 115.925 115.700 0.030 0.000 2.549 29 S HA 0.457 4.927 4.470 0.000 0.000 0.297 29 S C -0.746 173.862 174.600 0.014 0.000 1.115 29 S CA -0.906 57.306 58.200 0.020 0.000 1.059 29 S CB 1.522 64.730 63.200 0.013 0.000 1.046 29 S HN 0.308 nan 8.310 nan 0.000 0.506 30 V N 2.673 122.591 119.914 0.007 0.000 2.760 30 V HA 0.640 4.760 4.120 0.000 0.000 0.309 30 V C -0.836 175.272 176.094 0.023 0.000 1.077 30 V CA -0.632 61.672 62.300 0.006 0.000 0.910 30 V CB 2.005 33.807 31.823 -0.035 0.000 1.008 30 V HN 0.638 nan 8.190 nan 0.000 0.424 31 V N 2.713 122.654 119.914 0.044 0.000 2.760 31 V HA 0.917 5.037 4.120 0.000 0.000 0.309 31 V C -0.146 176.000 176.094 0.087 0.000 1.077 31 V CA -0.328 62.002 62.300 0.049 0.000 0.910 31 V CB 2.077 33.901 31.823 0.003 0.000 1.008 31 V HN 1.109 nan 8.190 nan 0.000 0.424 32 A N 5.203 128.076 122.820 0.088 0.000 2.386 32 A HA 1.040 5.360 4.320 0.000 0.000 0.311 32 A C -1.399 176.202 177.584 0.029 0.000 1.068 32 A CA -0.505 51.543 52.037 0.019 0.000 0.743 32 A CB 1.670 20.702 19.000 0.053 0.000 1.258 32 A HN 1.255 nan 8.150 nan 0.000 0.429 33 L N -1.119 120.096 121.223 -0.013 0.000 2.540 33 L HA 0.948 5.288 4.340 0.000 0.000 0.256 33 L C -0.177 176.778 176.870 0.142 0.000 1.001 33 L CA -0.995 53.919 54.840 0.123 0.000 0.843 33 L CB 1.069 43.269 42.059 0.234 0.000 1.436 33 L HN 1.027 nan 8.230 nan 0.000 0.410 34 A N 1.178 124.148 122.820 0.249 0.000 2.331 34 A HA 0.753 5.073 4.320 0.000 0.000 0.283 34 A C -0.873 176.927 177.584 0.359 0.000 1.142 34 A CA -0.067 52.123 52.037 0.254 0.000 0.812 34 A CB 0.032 19.152 19.000 0.200 0.000 1.074 34 A HN 1.251 nan 8.150 nan 0.000 0.497 35 Y N -0.902 119.432 120.300 0.056 0.000 2.677 35 Y HA 0.611 5.161 4.550 0.000 0.000 0.334 35 Y C 0.972 176.867 175.900 -0.008 0.000 1.154 35 Y CA -0.461 57.643 58.100 0.006 0.000 1.070 35 Y CB 0.872 39.321 38.460 -0.018 0.000 1.294 35 Y HN 0.747 nan 8.280 nan 0.000 0.475 36 A N 1.256 123.854 122.820 -0.369 0.000 1.896 36 A HA -0.176 4.144 4.320 0.000 0.000 0.220 36 A C 1.966 179.164 177.584 -0.644 0.000 1.206 36 A CA 2.749 54.549 52.037 -0.394 0.000 0.647 36 A CB -1.808 17.090 19.000 -0.169 0.000 0.828 36 A HN 1.328 nan 8.150 nan 0.000 0.455 37 G N -2.799 105.228 108.800 -1.288 0.000 2.650 37 G HA2 0.384 4.344 3.960 0.000 0.000 0.214 37 G HA3 0.384 4.344 3.960 0.000 0.000 0.214 37 G C 0.920 175.476 174.900 -0.574 0.000 1.136 37 G CA 1.076 45.705 45.100 -0.784 0.000 0.789 37 G HN 1.552 nan 8.290 nan 0.000 0.536 38 G N -1.527 106.824 108.800 -0.749 0.000 1.884 38 G HA2 0.166 4.126 3.960 0.000 0.000 0.053 38 G HA3 0.166 4.126 3.960 0.000 0.000 0.053 38 G C -1.214 173.682 174.900 -0.006 0.000 0.780 38 G CA 0.120 45.099 45.100 -0.202 0.000 1.118 38 G HN 0.655 nan 8.290 nan 0.000 0.344 39 V N 1.009 121.008 119.914 0.142 0.000 2.760 39 V HA 0.737 4.857 4.120 0.000 0.000 0.309 39 V C -0.978 175.059 176.094 -0.095 0.000 1.077 39 V CA -0.545 61.769 62.300 0.024 0.000 0.910 39 V CB 1.787 33.496 31.823 -0.189 0.000 1.008 39 V HN 0.829 nan 8.190 nan 0.000 0.424 40 L N 4.501 125.593 121.223 -0.217 0.000 2.307 40 L HA 0.706 5.046 4.340 0.000 0.000 0.284 40 L C -1.345 175.289 176.870 -0.394 0.000 1.023 40 L CA 0.171 54.834 54.840 -0.295 0.000 0.810 40 L CB 1.133 43.012 42.059 -0.301 0.000 1.231 40 L HN 0.478 nan 8.230 nan 0.000 0.423 41 F N 5.019 124.966 119.950 -0.005 0.000 2.402 41 F HA 0.620 5.147 4.527 0.000 0.000 0.355 41 F C -0.320 175.470 175.800 -0.016 0.000 1.123 41 F CA -0.698 57.307 58.000 0.008 0.000 1.021 41 F CB 1.764 40.793 39.000 0.048 0.000 1.160 41 F HN 0.065 nan 8.300 nan 0.000 0.451 42 V N 2.999 123.008 119.914 0.158 0.000 2.525 42 V HA 0.885 5.005 4.120 0.000 0.000 0.299 42 V C -0.674 175.459 176.094 0.065 0.000 1.034 42 V CA -0.818 61.526 62.300 0.074 0.000 0.863 42 V CB 1.605 33.437 31.823 0.015 0.000 0.999 42 V HN 0.872 nan 8.190 nan 0.000 0.423 43 A N 3.704 126.555 122.820 0.051 0.000 2.488 43 A HA 0.770 5.090 4.320 0.000 0.000 0.298 43 A C -0.480 177.122 177.584 0.030 0.000 1.044 43 A CA -0.753 51.305 52.037 0.034 0.000 0.693 43 A CB 1.365 20.380 19.000 0.025 0.000 1.272 43 A HN 0.972 nan 8.150 nan 0.000 0.402 44 E N 1.342 121.557 120.200 0.025 0.000 2.299 44 E HA 0.389 4.739 4.350 0.000 0.000 0.272 44 E C -0.678 175.942 176.600 0.034 0.000 1.043 44 E CA -0.287 56.128 56.400 0.024 0.000 0.895 44 E CB 0.573 30.283 29.700 0.017 0.000 1.011 44 E HN 0.396 nan 8.360 nan 0.000 0.432 45 N N 4.519 123.239 118.700 0.033 0.000 2.629 45 N HA 0.173 4.913 4.740 0.000 0.000 0.277 45 N C -2.208 173.317 175.510 0.025 0.000 1.188 45 N CA -1.898 51.176 53.050 0.039 0.000 0.835 45 N CB 1.612 40.132 38.487 0.055 0.000 1.420 45 N HN 0.262 nan 8.380 nan 0.000 0.542 46 P HA -0.077 nan 4.420 nan 0.000 0.217 46 P C 0.475 177.775 177.300 -0.001 0.000 1.150 46 P CA 0.605 63.708 63.100 0.006 0.000 0.832 46 P CB 0.223 31.924 31.700 0.002 0.000 0.787 47 S N -0.018 115.676 115.700 -0.009 0.000 2.568 47 S HA 0.015 4.485 4.470 0.000 0.000 0.282 47 S C 1.541 176.136 174.600 -0.009 0.000 1.338 47 S CA -0.360 57.825 58.200 -0.025 0.000 1.045 47 S CB 0.493 63.656 63.200 -0.062 0.000 0.873 47 S HN 0.128 nan 8.310 nan 0.000 0.516 48 R N 1.942 122.435 120.500 -0.012 0.000 2.173 48 R HA 0.120 4.460 4.340 0.000 0.000 0.208 48 R C 1.839 178.145 176.300 0.011 0.000 1.035 48 R CA 1.090 57.192 56.100 0.003 0.000 1.004 48 R CB -0.347 29.954 30.300 0.001 0.000 0.917 48 R HN 0.612 nan 8.270 nan 0.000 0.462 49 S N 0.706 116.402 115.700 -0.008 0.000 2.613 49 S HA 0.228 4.698 4.470 0.000 0.000 0.235 49 S C 0.756 175.357 174.600 0.003 0.000 1.073 49 S CA -0.618 57.585 58.200 0.005 0.000 0.899 49 S CB -0.003 63.194 63.200 -0.005 0.000 0.818 49 S HN 0.100 nan 8.310 nan 0.000 0.484 50 L N 3.067 124.236 121.223 -0.090 0.000 2.462 50 L HA 0.337 4.677 4.340 0.000 0.000 0.283 50 L C -0.134 176.771 176.870 0.058 0.000 1.166 50 L CA -0.125 54.585 54.840 -0.217 0.000 0.964 50 L CB -0.408 41.274 42.059 -0.628 0.000 1.294 50 L HN 0.277 nan 8.230 nan 0.000 0.449 51 Q N 2.119 122.078 119.800 0.264 0.000 2.259 51 Q HA 0.247 4.587 4.340 0.000 0.000 0.246 51 Q C 0.321 176.562 176.000 0.401 0.000 0.920 51 Q CA -0.377 55.592 55.803 0.277 0.000 0.895 51 Q CB 1.830 30.698 28.738 0.218 0.000 1.220 51 Q HN 0.396 nan 8.270 nan 0.000 0.439 52 K N 0.972 121.498 120.400 0.209 0.000 2.355 52 K HA 0.289 4.609 4.320 0.000 0.000 0.198 52 K C -0.238 176.296 176.600 -0.110 0.000 1.039 52 K CA 0.257 56.538 56.287 -0.010 0.000 1.075 52 K CB 0.691 33.140 32.500 -0.086 0.000 0.870 52 K HN 0.448 nan 8.250 nan 0.000 0.540 53 I N 0.277 120.861 120.570 0.024 0.000 2.498 53 I HA 0.218 4.388 4.170 0.000 0.000 0.290 53 I C -0.621 175.566 176.117 0.117 0.000 1.032 53 I CA -0.700 60.585 61.300 -0.026 0.000 1.073 53 I CB 2.188 40.168 38.000 -0.034 0.000 1.251 53 I HN -0.160 nan 8.210 nan 0.000 0.426 54 S N 4.147 119.885 115.700 0.063 0.000 2.596 54 S HA 0.383 4.853 4.470 0.000 0.000 0.270 54 S C -1.195 173.124 174.600 -0.468 0.000 1.155 54 S CA -0.698 57.436 58.200 -0.110 0.000 0.827 54 S CB 1.847 65.038 63.200 -0.015 0.000 1.130 54 S HN 0.679 nan 8.310 nan 0.000 0.467 55 E N 1.537 121.144 120.200 -0.987 0.000 2.366 55 E HA 0.382 4.732 4.350 0.000 0.000 0.266 55 E C 0.019 176.470 176.600 -0.250 0.000 1.051 55 E CA -0.299 55.598 56.400 -0.840 0.000 0.884 55 E CB 0.626 29.766 29.700 -0.933 0.000 1.006 55 E HN 0.653 nan 8.360 nan 0.000 0.417 56 L N 2.673 123.872 121.223 -0.040 0.000 2.675 56 L HA 0.286 4.626 4.340 0.000 0.000 0.178 56 L C 0.039 177.022 176.870 0.188 0.000 1.135 56 L CA -0.174 54.714 54.840 0.080 0.000 0.855 56 L CB 0.254 42.417 42.059 0.173 0.000 1.235 56 L HN 0.547 nan 8.230 nan 0.000 0.499 57 Y N -0.113 120.207 120.300 0.034 0.000 2.669 57 Y HA 0.195 4.745 4.550 0.000 0.000 0.335 57 Y C 0.563 176.514 175.900 0.085 0.000 1.116 57 Y CA -1.173 56.951 58.100 0.040 0.000 1.081 57 Y CB 1.004 39.484 38.460 0.034 0.000 1.297 57 Y HN 0.031 nan 8.280 nan 0.000 0.484 58 D N 0.388 120.644 120.400 -0.241 0.000 2.600 58 D HA -0.252 4.388 4.640 0.000 0.000 0.194 58 D C 1.014 177.393 176.300 0.132 0.000 1.040 58 D CA 2.159 56.113 54.000 -0.077 0.000 0.871 58 D CB 0.123 40.860 40.800 -0.104 0.000 0.973 58 D HN 0.413 nan 8.370 nan 0.000 0.470 59 R N -0.573 120.060 120.500 0.222 0.000 2.543 59 R HA 0.316 4.656 4.340 0.000 0.000 0.323 59 R C -0.104 176.350 176.300 0.257 0.000 1.002 59 R CA -0.154 56.091 56.100 0.241 0.000 1.106 59 R CB 0.671 31.112 30.300 0.236 0.000 1.280 59 R HN 0.125 nan 8.270 nan 0.000 0.549 60 V N 0.057 120.140 119.914 0.281 0.000 2.628 60 V HA 0.867 4.987 4.120 0.000 0.000 0.306 60 V C -0.555 175.729 176.094 0.316 0.000 1.045 60 V CA -0.643 61.836 62.300 0.298 0.000 0.905 60 V CB 1.960 33.948 31.823 0.274 0.000 0.997 60 V HN 0.351 nan 8.190 nan 0.000 0.436 61 G N 3.995 113.021 108.800 0.377 0.000 2.574 61 G HA2 0.681 4.641 3.960 0.000 0.000 0.299 61 G HA3 0.681 4.641 3.960 0.000 0.000 0.299 61 G C -1.968 173.074 174.900 0.237 0.000 1.298 61 G CA -0.632 44.668 45.100 0.334 0.000 0.952 61 G HN 0.738 nan 8.290 nan 0.000 0.477 62 F N 1.026 120.886 119.950 -0.151 0.000 2.532 62 F HA 0.784 5.311 4.527 0.000 0.000 0.321 62 F C -0.113 175.451 175.800 -0.393 0.000 1.089 62 F CA -0.572 57.328 58.000 -0.167 0.000 0.926 62 F CB 2.214 41.163 39.000 -0.084 0.000 1.168 62 F HN 0.778 nan 8.300 nan 0.000 0.459 63 A N 4.023 126.227 122.820 -1.027 0.000 2.540 63 A HA 0.899 5.219 4.320 0.000 0.000 0.297 63 A C -1.869 175.133 177.584 -0.970 0.000 1.056 63 A CA -0.094 51.442 52.037 -0.835 0.000 0.700 63 A CB 1.073 19.796 19.000 -0.462 0.000 1.280 63 A HN 1.592 nan 8.150 nan 0.000 0.398 64 A N 0.552 122.846 122.820 -0.877 0.000 2.572 64 A HA 0.983 5.303 4.320 0.000 0.000 0.295 64 A C -0.384 176.827 177.584 -0.622 0.000 1.072 64 A CA 0.036 51.625 52.037 -0.745 0.000 0.691 64 A CB 1.322 19.843 19.000 -0.798 0.000 1.291 64 A HN 2.554 nan 8.150 nan 0.000 0.404 65 A N 0.160 122.818 122.820 -0.270 0.000 2.355 65 A HA 1.018 5.338 4.320 0.000 0.000 0.324 65 A C 0.496 178.188 177.584 0.180 0.000 1.117 65 A CA 0.228 52.236 52.037 -0.048 0.000 0.785 65 A CB 1.169 20.167 19.000 -0.004 0.000 1.254 65 A HN 2.884 nan 8.150 nan 0.000 0.453 66 G N 0.395 109.392 108.800 0.329 0.000 2.280 66 G HA2 0.082 4.042 3.960 0.000 0.000 0.277 66 G HA3 0.082 4.042 3.960 0.000 0.000 0.277 66 G C -0.543 174.519 174.900 0.270 0.000 1.288 66 G CA -0.385 44.886 45.100 0.285 0.000 1.075 66 G HN 0.834 nan 8.290 nan 0.000 0.480 67 K N 0.641 121.078 120.400 0.061 0.000 2.382 67 K HA 0.327 4.647 4.320 0.000 0.000 0.286 67 K C 1.356 177.688 176.600 -0.448 0.000 1.062 67 K CA -0.114 56.106 56.287 -0.112 0.000 1.000 67 K CB -0.025 32.391 32.500 -0.141 0.000 0.954 67 K HN 0.458 nan 8.250 nan 0.000 0.470 68 F N 5.765 125.310 119.950 -0.674 0.000 2.027 68 F HA -0.421 4.106 4.527 0.000 0.000 0.297 68 F C 2.045 177.264 175.800 -0.968 0.000 1.129 68 F CA 2.577 59.828 58.000 -1.248 0.000 1.195 68 F CB -0.306 38.392 39.000 -0.503 0.000 0.960 68 F HN 0.777 nan 8.300 nan 0.000 0.485 69 N N 0.447 118.888 118.700 -0.432 0.000 2.247 69 N HA -0.263 4.477 4.740 0.000 0.000 0.189 69 N C 1.433 176.657 175.510 -0.476 0.000 1.009 69 N CA 2.148 54.970 53.050 -0.381 0.000 0.872 69 N CB -0.923 37.478 38.487 -0.144 0.000 0.980 69 N HN 0.616 nan 8.380 nan 0.000 0.436 70 E N 0.218 120.074 120.200 -0.572 0.000 2.033 70 E HA -0.078 4.272 4.350 0.000 0.000 0.189 70 E C 1.980 178.414 176.600 -0.277 0.000 0.979 70 E CA 1.169 57.186 56.400 -0.638 0.000 0.802 70 E CB -0.350 28.752 29.700 -0.997 0.000 0.763 70 E HN 0.551 nan 8.360 nan 0.000 0.449 71 F N 1.768 121.619 119.950 -0.165 0.000 2.186 71 F HA -0.055 4.472 4.527 0.000 0.000 0.299 71 F C 1.758 177.490 175.800 -0.112 0.000 1.090 71 F CA 1.180 59.169 58.000 -0.018 0.000 1.307 71 F CB -0.908 38.134 39.000 0.070 0.000 1.019 71 F HN -0.100 nan 8.300 nan 0.000 0.489 72 D N 0.465 120.733 120.400 -0.221 0.000 2.218 72 D HA -0.205 4.435 4.640 0.000 0.000 0.204 72 D C 1.925 178.109 176.300 -0.194 0.000 0.976 72 D CA 1.210 55.030 54.000 -0.299 0.000 0.853 72 D CB -0.452 39.791 40.800 -0.929 0.000 0.939 72 D HN 0.242 nan 8.370 nan 0.000 0.481 73 N N -0.126 118.485 118.700 -0.149 0.000 2.039 73 N HA -0.104 4.636 4.740 0.000 0.000 0.193 73 N C 1.956 177.486 175.510 0.034 0.000 1.044 73 N CA 1.033 54.069 53.050 -0.023 0.000 0.847 73 N CB -0.478 38.048 38.487 0.065 0.000 1.030 73 N HN 0.235 nan 8.380 nan 0.000 0.422 74 L N 0.556 121.844 121.223 0.109 0.000 2.043 74 L HA -0.190 4.150 4.340 0.000 0.000 0.212 74 L C 2.688 179.548 176.870 -0.016 0.000 1.075 74 L CA 1.266 56.188 54.840 0.137 0.000 0.752 74 L CB -0.423 41.720 42.059 0.140 0.000 0.891 74 L HN 0.282 nan 8.230 nan 0.000 0.432 75 R N 0.282 120.563 120.500 -0.365 0.000 2.094 75 R HA -0.232 4.108 4.340 0.000 0.000 0.239 75 R C 2.468 178.585 176.300 -0.305 0.000 1.137 75 R CA 1.968 57.585 56.100 -0.805 0.000 0.943 75 R CB -0.178 29.653 30.300 -0.781 0.000 0.850 75 R HN 0.286 nan 8.270 nan 0.000 0.433 76 R N -0.734 119.671 120.500 -0.159 0.000 2.091 76 R HA -0.101 4.239 4.340 0.000 0.000 0.238 76 R C 2.435 178.724 176.300 -0.018 0.000 1.136 76 R CA 1.384 57.440 56.100 -0.073 0.000 0.959 76 R CB -0.648 29.625 30.300 -0.045 0.000 0.856 76 R HN 0.455 nan 8.270 nan 0.000 0.437 77 G N 0.318 109.131 108.800 0.021 0.000 2.476 77 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 77 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 77 G C 1.515 176.454 174.900 0.065 0.000 1.164 77 G CA 1.020 46.154 45.100 0.057 0.000 0.768 77 G HN 0.473 nan 8.290 nan 0.000 0.560 78 G N 1.214 110.069 108.800 0.092 0.000 2.514 78 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 78 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 78 G C 1.798 176.733 174.900 0.059 0.000 1.198 78 G CA 1.046 46.178 45.100 0.054 0.000 0.780 78 G HN 0.444 nan 8.290 nan 0.000 0.565 79 I N 0.211 120.792 120.570 0.018 0.000 2.194 79 I HA -0.234 3.936 4.170 0.000 0.000 0.246 79 I C 3.033 179.162 176.117 0.020 0.000 1.093 79 I CA 1.153 62.463 61.300 0.017 0.000 1.355 79 I CB -0.231 37.760 38.000 -0.015 0.000 1.046 79 I HN 0.125 nan 8.210 nan 0.000 0.413 80 Q N 0.138 119.955 119.800 0.027 0.000 2.030 80 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 80 Q C 2.269 178.297 176.000 0.046 0.000 0.986 80 Q CA 2.050 57.873 55.803 0.034 0.000 0.843 80 Q CB -0.607 28.157 28.738 0.042 0.000 0.904 80 Q HN 0.504 nan 8.270 nan 0.000 0.420 81 F N 0.964 120.866 119.950 -0.080 0.000 2.069 81 F HA -0.205 4.322 4.527 0.000 0.000 0.298 81 F C 2.141 177.863 175.800 -0.130 0.000 1.113 81 F CA 1.636 59.573 58.000 -0.105 0.000 1.214 81 F CB -0.724 38.185 39.000 -0.152 0.000 0.978 81 F HN 0.050 nan 8.300 nan 0.000 0.474 82 A N 0.349 122.895 122.820 -0.456 0.000 1.851 82 A HA -0.233 4.087 4.320 0.000 0.000 0.216 82 A C 2.162 179.369 177.584 -0.630 0.000 1.195 82 A CA 2.050 53.668 52.037 -0.698 0.000 0.622 82 A CB -1.335 17.419 19.000 -0.410 0.000 0.831 82 A HN 0.521 nan 8.150 nan 0.000 0.444 83 D N -0.508 119.771 120.400 -0.200 0.000 2.133 83 D HA -0.148 4.492 4.640 0.000 0.000 0.195 83 D C 2.237 178.515 176.300 -0.038 0.000 0.997 83 D CA 2.249 56.263 54.000 0.023 0.000 0.840 83 D CB -0.372 40.475 40.800 0.079 0.000 0.947 83 D HN 0.632 nan 8.370 nan 0.000 0.452 84 T N -0.360 114.137 114.554 -0.095 0.000 2.812 84 T HA -0.077 4.273 4.350 0.000 0.000 0.264 84 T C 2.023 176.679 174.700 -0.074 0.000 1.042 84 T CA 0.352 62.433 62.100 -0.031 0.000 1.140 84 T CB -0.052 68.814 68.868 -0.004 0.000 0.870 84 T HN -0.015 nan 8.240 nan 0.000 0.445 85 R N 1.378 121.726 120.500 -0.253 0.000 2.083 85 R HA -0.065 4.275 4.340 0.000 0.000 0.237 85 R C 2.879 179.120 176.300 -0.098 0.000 1.137 85 R CA 1.889 57.853 56.100 -0.227 0.000 0.951 85 R CB -1.299 28.631 30.300 -0.616 0.000 0.851 85 R HN 0.568 nan 8.270 nan 0.000 0.434 86 G N -0.477 108.193 108.800 -0.216 0.000 2.469 86 G HA2 -0.331 3.629 3.960 0.000 0.000 0.219 86 G HA3 -0.331 3.629 3.960 0.000 0.000 0.219 86 G C 1.381 176.341 174.900 0.099 0.000 1.150 86 G CA 0.984 46.075 45.100 -0.014 0.000 0.763 86 G HN 0.461 nan 8.290 nan 0.000 0.561 87 Y N 1.900 122.178 120.300 -0.037 0.000 2.314 87 Y HA 0.238 4.788 4.550 0.000 0.000 0.293 87 Y C 2.826 178.652 175.900 -0.125 0.000 1.129 87 Y CA 0.775 58.846 58.100 -0.047 0.000 1.201 87 Y CB -0.325 38.109 38.460 -0.043 0.000 0.999 87 Y HN 0.247 nan 8.280 nan 0.000 0.541 88 A N -0.645 122.003 122.820 -0.286 0.000 1.902 88 A HA -0.109 4.211 4.320 0.000 0.000 0.217 88 A C 1.228 178.352 177.584 -0.767 0.000 1.181 88 A CA 1.988 53.656 52.037 -0.615 0.000 0.623 88 A CB -0.798 17.749 19.000 -0.755 0.000 0.818 88 A HN 0.564 nan 8.150 nan 0.000 0.443 89 Y N -1.960 118.262 120.300 -0.130 0.000 2.954 89 Y HA 0.507 5.057 4.550 0.000 0.000 0.144 89 Y C 0.319 176.172 175.900 -0.078 0.000 0.882 89 Y CA -0.199 57.843 58.100 -0.097 0.000 1.796 89 Y CB -0.037 38.380 38.460 -0.072 0.000 1.228 89 Y HN 0.239 nan 8.280 nan 0.000 0.369 90 D N -1.641 118.859 120.400 0.167 0.000 2.661 90 D HA 0.332 4.972 4.640 0.000 0.000 0.228 90 D C 0.349 176.730 176.300 0.135 0.000 1.183 90 D CA -0.537 53.523 54.000 0.100 0.000 0.844 90 D CB 1.462 42.304 40.800 0.070 0.000 1.555 90 D HN 0.110 nan 8.370 nan 0.000 0.453 91 R N 1.222 121.823 120.500 0.169 0.000 2.119 91 R HA -0.198 4.142 4.340 0.000 0.000 0.246 91 R C 1.497 177.960 176.300 0.272 0.000 1.146 91 R CA 1.067 57.353 56.100 0.310 0.000 0.962 91 R CB -0.235 30.164 30.300 0.166 0.000 0.863 91 R HN 0.282 nan 8.270 nan 0.000 0.442 92 R N 1.040 121.614 120.500 0.122 0.000 2.285 92 R HA -0.055 4.285 4.340 0.000 0.000 0.213 92 R C 0.858 177.244 176.300 0.143 0.000 1.068 92 R CA 0.979 57.136 56.100 0.096 0.000 1.004 92 R CB -0.012 30.288 30.300 0.000 0.000 0.873 92 R HN 0.261 nan 8.270 nan 0.000 0.467 93 D N -0.699 119.757 120.400 0.094 0.000 2.339 93 D HA 0.026 4.666 4.640 0.000 0.000 0.217 93 D C -0.401 175.887 176.300 -0.019 0.000 1.050 93 D CA 0.219 54.233 54.000 0.023 0.000 0.856 93 D CB 0.581 41.364 40.800 -0.030 0.000 0.922 93 D HN -0.045 nan 8.370 nan 0.000 0.518 94 V N 1.506 121.421 119.914 0.001 0.000 2.465 94 V HA 0.159 4.279 4.120 0.000 0.000 0.279 94 V C 1.510 177.629 176.094 0.043 0.000 1.045 94 V CA 0.011 62.255 62.300 -0.093 0.000 0.938 94 V CB 1.577 33.195 31.823 -0.341 0.000 0.986 94 V HN 0.139 nan 8.190 nan 0.000 0.467 95 T N -0.439 114.129 114.554 0.025 0.000 2.954 95 T HA 0.305 4.655 4.350 0.000 0.000 0.252 95 T C 1.529 176.285 174.700 0.093 0.000 0.983 95 T CA 1.018 63.158 62.100 0.066 0.000 0.941 95 T CB 0.615 69.506 68.868 0.038 0.000 1.141 95 T HN 1.451 nan 8.240 nan 0.000 0.500 96 G N 2.262 111.112 108.800 0.083 0.000 2.412 96 G HA2 -0.407 3.553 3.960 0.000 0.000 0.252 96 G HA3 -0.407 3.553 3.960 0.000 0.000 0.252 96 G C 1.259 176.158 174.900 -0.002 0.000 1.038 96 G CA 0.741 45.910 45.100 0.116 0.000 0.628 96 G HN 0.619 nan 8.290 nan 0.000 0.531 97 R N 0.847 121.310 120.500 -0.062 0.000 2.092 97 R HA -0.011 4.329 4.340 0.000 0.000 0.231 97 R C 2.545 178.698 176.300 -0.245 0.000 1.119 97 R CA 2.284 58.171 56.100 -0.355 0.000 0.970 97 R CB -0.509 29.703 30.300 -0.148 0.000 0.864 97 R HN 0.684 nan 8.270 nan 0.000 0.440 98 Q N 0.108 119.862 119.800 -0.076 0.000 2.061 98 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 98 Q C 2.228 178.219 176.000 -0.014 0.000 0.984 98 Q CA 1.757 57.560 55.803 0.001 0.000 0.846 98 Q CB -0.138 28.676 28.738 0.126 0.000 0.902 98 Q HN 0.197 nan 8.270 nan 0.000 0.421 99 L N 0.188 121.427 121.223 0.026 0.000 2.083 99 L HA -0.164 4.176 4.340 0.000 0.000 0.209 99 L C 2.330 179.098 176.870 -0.169 0.000 1.083 99 L CA 1.565 56.352 54.840 -0.089 0.000 0.752 99 L CB -0.775 41.290 42.059 0.010 0.000 0.899 99 L HN 0.177 nan 8.230 nan 0.000 0.433 100 A N -0.193 122.582 122.820 -0.075 0.000 1.908 100 A HA -0.236 4.084 4.320 0.000 0.000 0.218 100 A C 2.199 179.732 177.584 -0.086 0.000 1.181 100 A CA 1.958 53.968 52.037 -0.046 0.000 0.627 100 A CB -0.628 18.169 19.000 -0.339 0.000 0.818 100 A HN 0.491 nan 8.150 nan 0.000 0.445 101 N N 0.224 118.820 118.700 -0.172 0.000 2.043 101 N HA -0.143 4.597 4.740 0.000 0.000 0.193 101 N C 1.832 177.241 175.510 -0.168 0.000 1.037 101 N CA 1.770 54.730 53.050 -0.150 0.000 0.851 101 N CB -0.745 37.650 38.487 -0.152 0.000 1.027 101 N HN 0.247 nan 8.380 nan 0.000 0.422 102 V N 1.215 120.954 119.914 -0.292 0.000 2.282 102 V HA -0.264 3.856 4.120 0.000 0.000 0.249 102 V C 2.048 178.001 176.094 -0.234 0.000 1.057 102 V CA 1.604 63.654 62.300 -0.418 0.000 1.032 102 V CB -0.786 30.553 31.823 -0.807 0.000 0.645 102 V HN 0.230 nan 8.190 nan 0.000 0.447 103 Y N 0.477 120.717 120.300 -0.100 0.000 2.181 103 Y HA -0.119 4.431 4.550 0.000 0.000 0.288 103 Y C 2.523 178.394 175.900 -0.049 0.000 1.146 103 Y CA 0.894 58.972 58.100 -0.036 0.000 1.164 103 Y CB -1.282 37.203 38.460 0.042 0.000 0.982 103 Y HN 0.199 nan 8.280 nan 0.000 0.515 104 A N -0.518 122.357 122.820 0.092 0.000 1.933 104 A HA -0.252 4.068 4.320 0.000 0.000 0.218 104 A C 2.152 179.727 177.584 -0.016 0.000 1.175 104 A CA 1.814 53.860 52.037 0.015 0.000 0.628 104 A CB -0.633 18.356 19.000 -0.018 0.000 0.814 104 A HN 0.365 nan 8.150 nan 0.000 0.444 105 Q N -0.368 119.407 119.800 -0.043 0.000 2.020 105 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 105 Q C 2.228 178.203 176.000 -0.043 0.000 0.982 105 Q CA 2.492 58.260 55.803 -0.058 0.000 0.838 105 Q CB -0.895 27.780 28.738 -0.104 0.000 0.899 105 Q HN 0.654 nan 8.270 nan 0.000 0.423 106 T N 0.601 115.132 114.554 -0.038 0.000 2.674 106 T HA -0.124 4.226 4.350 0.000 0.000 0.265 106 T C 1.838 176.511 174.700 -0.046 0.000 1.039 106 T CA 1.349 63.425 62.100 -0.041 0.000 1.150 106 T CB -0.440 68.420 68.868 -0.013 0.000 0.864 106 T HN 0.164 nan 8.240 nan 0.000 0.427 107 L N 0.884 122.100 121.223 -0.012 0.000 2.127 107 L HA -0.021 4.319 4.340 0.000 0.000 0.211 107 L C 2.872 179.760 176.870 0.029 0.000 1.089 107 L CA 1.278 56.111 54.840 -0.011 0.000 0.757 107 L CB -0.864 41.208 42.059 0.022 0.000 0.899 107 L HN 0.386 nan 8.230 nan 0.000 0.434 108 G N -0.863 107.946 108.800 0.016 0.000 2.433 108 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 108 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 108 G C 1.544 176.501 174.900 0.095 0.000 1.186 108 G CA 1.304 46.434 45.100 0.051 0.000 0.779 108 G HN 0.341 nan 8.290 nan 0.000 0.543 109 T N 1.533 116.107 114.554 0.034 0.000 2.684 109 T HA -0.105 4.245 4.350 0.000 0.000 0.267 109 T C 2.381 177.098 174.700 0.027 0.000 1.036 109 T CA 1.196 63.307 62.100 0.019 0.000 1.148 109 T CB -0.249 68.609 68.868 -0.018 0.000 0.863 109 T HN 0.234 nan 8.240 nan 0.000 0.436 110 I N 0.432 121.000 120.570 -0.004 0.000 2.113 110 I HA -0.214 3.956 4.170 0.000 0.000 0.242 110 I C 2.147 178.327 176.117 0.104 0.000 1.064 110 I CA 1.529 62.816 61.300 -0.022 0.000 1.320 110 I CB -0.443 37.442 38.000 -0.192 0.000 1.028 110 I HN 0.110 nan 8.210 nan 0.000 0.406 111 F N 1.130 121.083 119.950 0.006 0.000 2.373 111 F HA -0.228 4.299 4.527 0.000 0.000 0.300 111 F C 2.127 177.951 175.800 0.040 0.000 1.080 111 F CA 1.713 59.748 58.000 0.057 0.000 1.417 111 F CB -0.315 38.731 39.000 0.077 0.000 1.070 111 F HN 0.024 nan 8.300 nan 0.000 0.546 112 T N -1.829 112.740 114.554 0.024 0.000 3.114 112 T HA 0.032 4.382 4.350 0.000 0.000 0.240 112 T C 1.514 176.187 174.700 -0.045 0.000 0.983 112 T CA 0.516 62.583 62.100 -0.055 0.000 1.151 112 T CB 0.048 68.919 68.868 0.005 0.000 0.974 112 T HN -0.059 nan 8.240 nan 0.000 0.442 113 E N 1.344 121.535 120.200 -0.014 0.000 2.028 113 E HA 0.081 4.431 4.350 0.000 0.000 0.190 113 E C 0.829 177.421 176.600 -0.012 0.000 0.984 113 E CA 0.702 57.093 56.400 -0.015 0.000 0.800 113 E CB -0.026 29.667 29.700 -0.012 0.000 0.758 113 E HN 0.324 nan 8.360 nan 0.000 0.448 114 Q N -0.017 119.782 119.800 -0.002 0.000 2.361 114 Q HA 0.085 4.425 4.340 0.000 0.000 0.276 114 Q C 0.988 176.995 176.000 0.012 0.000 1.022 114 Q CA 0.508 56.321 55.803 0.018 0.000 0.898 114 Q CB 1.062 29.828 28.738 0.046 0.000 1.246 114 Q HN 0.235 nan 8.270 nan 0.000 0.410 115 A N 3.650 126.481 122.820 0.018 0.000 1.851 115 A HA -0.141 4.179 4.320 0.000 0.000 0.216 115 A C 0.990 178.581 177.584 0.011 0.000 1.195 115 A CA 1.490 53.531 52.037 0.006 0.000 0.622 115 A CB 0.027 19.033 19.000 0.010 0.000 0.831 115 A HN 0.543 nan 8.150 nan 0.000 0.444 116 K N 0.826 121.252 120.400 0.043 0.000 2.235 116 K HA 0.361 4.681 4.320 0.000 0.000 0.266 116 K C -3.065 173.613 176.600 0.129 0.000 0.980 116 K CA -2.352 53.970 56.287 0.059 0.000 0.849 116 K CB 1.490 34.020 32.500 0.050 0.000 1.098 116 K HN 0.107 nan 8.250 nan 0.000 0.445 117 P HA 0.054 nan 4.420 nan 0.000 0.274 117 P C -0.659 176.847 177.300 0.344 0.000 1.231 117 P CA -0.282 62.984 63.100 0.277 0.000 0.790 117 P CB 0.295 32.224 31.700 0.381 0.000 0.951 118 Y N 0.674 121.069 120.300 0.158 0.000 2.526 118 Y HA 0.006 4.556 4.550 0.000 0.000 0.330 118 Y C 1.331 177.295 175.900 0.108 0.000 1.156 118 Y CA 0.203 58.372 58.100 0.114 0.000 1.419 118 Y CB -0.101 38.431 38.460 0.119 0.000 1.250 118 Y HN 0.381 nan 8.280 nan 0.000 0.540 119 E N 3.426 123.689 120.200 0.104 0.000 2.028 119 E HA 0.361 4.711 4.350 0.000 0.000 0.275 119 E C -0.831 175.831 176.600 0.104 0.000 1.171 119 E CA -0.336 56.097 56.400 0.056 0.000 1.186 119 E CB 0.067 29.763 29.700 -0.006 0.000 1.256 119 E HN 0.393 nan 8.360 nan 0.000 0.474 120 V N -1.651 118.378 119.914 0.193 0.000 3.181 120 V HA 0.622 4.742 4.120 0.000 0.000 0.308 120 V C -0.788 175.425 176.094 0.198 0.000 1.214 120 V CA -1.067 61.365 62.300 0.222 0.000 1.053 120 V CB 2.447 34.439 31.823 0.281 0.000 1.069 120 V HN 0.302 nan 8.190 nan 0.000 0.441 121 E N 0.876 121.148 120.200 0.120 0.000 2.291 121 E HA 0.654 5.004 4.350 0.000 0.000 0.276 121 E C -2.199 174.365 176.600 -0.060 0.000 0.896 121 E CA -0.651 55.782 56.400 0.056 0.000 0.774 121 E CB 2.219 31.961 29.700 0.070 0.000 1.227 121 E HN 0.717 nan 8.360 nan 0.000 0.413 122 L N 2.560 123.727 121.223 -0.093 0.000 2.322 122 L HA 0.608 4.948 4.340 0.000 0.000 0.269 122 L C -0.892 175.877 176.870 -0.169 0.000 1.012 122 L CA -0.665 54.034 54.840 -0.234 0.000 0.815 122 L CB 1.904 43.816 42.059 -0.245 0.000 1.295 122 L HN 0.674 nan 8.230 nan 0.000 0.438 123 C N 2.373 121.517 119.300 -0.260 0.000 2.432 123 C HA 0.791 5.251 4.460 0.000 0.000 0.334 123 C C -0.924 174.074 174.990 0.014 0.000 1.155 123 C CA -0.530 58.454 59.018 -0.055 0.000 1.335 123 C CB 0.512 28.257 27.740 0.009 0.000 1.964 123 C HN 0.494 nan 8.230 nan 0.000 0.444 124 V N 5.465 125.501 119.914 0.203 0.000 2.398 124 V HA 0.846 4.966 4.120 0.000 0.000 0.286 124 V C 0.454 176.773 176.094 0.376 0.000 1.026 124 V CA -0.170 62.324 62.300 0.323 0.000 0.868 124 V CB 1.327 33.378 31.823 0.380 0.000 0.982 124 V HN 1.126 nan 8.190 nan 0.000 0.443 125 A N 3.851 126.918 122.820 0.413 0.000 2.356 125 A HA 0.798 5.118 4.320 0.000 0.000 0.310 125 A C -0.619 177.165 177.584 0.334 0.000 1.075 125 A CA -0.579 51.681 52.037 0.371 0.000 0.746 125 A CB 1.418 20.677 19.000 0.431 0.000 1.221 125 A HN 0.846 nan 8.150 nan 0.000 0.443 126 E N 1.283 121.630 120.200 0.244 0.000 2.227 126 E HA 0.653 5.003 4.350 0.000 0.000 0.268 126 E C -1.914 174.761 176.600 0.124 0.000 0.907 126 E CA -0.622 55.897 56.400 0.198 0.000 0.786 126 E CB 2.196 32.004 29.700 0.180 0.000 1.191 126 E HN 0.557 nan 8.360 nan 0.000 0.411 127 V N 3.323 123.302 119.914 0.108 0.000 2.612 127 V HA 0.567 4.687 4.120 0.000 0.000 0.301 127 V C -0.480 175.629 176.094 0.025 0.000 1.059 127 V CA -0.143 62.192 62.300 0.058 0.000 0.886 127 V CB 1.226 33.091 31.823 0.070 0.000 1.007 127 V HN 0.993 nan 8.190 nan 0.000 0.426 128 A N 5.055 127.857 122.820 -0.031 0.000 2.627 128 A HA -0.052 4.268 4.320 0.000 0.000 0.227 128 A C 0.312 177.888 177.584 -0.013 0.000 1.068 128 A CA 0.940 52.924 52.037 -0.088 0.000 0.825 128 A CB -0.517 18.451 19.000 -0.054 0.000 0.938 128 A HN 1.076 nan 8.150 nan 0.000 0.488 129 H N -0.033 119.086 119.070 0.081 0.000 2.871 129 H HA 0.109 4.665 4.556 0.000 0.000 0.377 129 H C 1.059 176.459 175.328 0.120 0.000 1.307 129 H CA 0.583 56.696 56.048 0.108 0.000 1.449 129 H CB 0.115 29.938 29.762 0.102 0.000 1.452 129 H HN 0.767 nan 8.280 nan 0.000 0.619 130 Y N 1.468 121.872 120.300 0.174 0.000 1.885 130 Y HA -0.344 4.206 4.550 0.000 0.000 0.233 130 Y C 2.417 178.358 175.900 0.067 0.000 1.104 130 Y CA 2.254 60.408 58.100 0.090 0.000 1.045 130 Y CB -1.022 37.475 38.460 0.062 0.000 0.906 130 Y HN 0.734 nan 8.280 nan 0.000 0.508 131 G N 0.011 108.693 108.800 -0.196 0.000 2.446 131 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 131 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 131 G C 0.615 175.432 174.900 -0.139 0.000 1.168 131 G CA 0.566 45.492 45.100 -0.290 0.000 0.771 131 G HN 0.577 nan 8.290 nan 0.000 0.551 132 E N 1.102 121.291 120.200 -0.018 0.000 2.565 132 E HA 0.081 4.431 4.350 0.000 0.000 0.268 132 E C -0.332 176.247 176.600 -0.035 0.000 1.000 132 E CA 0.725 57.125 56.400 0.000 0.000 0.964 132 E CB 0.241 29.977 29.700 0.060 0.000 0.955 132 E HN 0.266 nan 8.360 nan 0.000 0.459 133 T N 1.878 116.411 114.554 -0.035 0.000 2.815 133 T HA 0.607 4.957 4.350 0.000 0.000 0.289 133 T C -0.705 173.975 174.700 -0.033 0.000 1.000 133 T CA -1.008 61.067 62.100 -0.042 0.000 0.958 133 T CB 1.539 70.378 68.868 -0.049 0.000 0.944 133 T HN 0.381 nan 8.240 nan 0.000 0.442 134 K N 1.262 121.640 120.400 -0.036 0.000 2.527 134 K HA 0.436 4.756 4.320 0.000 0.000 0.260 134 K C -0.621 175.960 176.600 -0.031 0.000 0.937 134 K CA -0.852 55.416 56.287 -0.033 0.000 0.826 134 K CB 1.859 34.335 32.500 -0.040 0.000 1.359 134 K HN 0.459 nan 8.250 nan 0.000 0.434 135 R N 4.166 124.650 120.500 -0.026 0.000 2.507 135 R HA 0.084 4.424 4.340 0.000 0.000 0.341 135 R C -2.030 174.255 176.300 -0.024 0.000 0.960 135 R CA -0.949 55.138 56.100 -0.022 0.000 1.032 135 R CB -0.198 30.087 30.300 -0.025 0.000 0.933 135 R HN 0.490 nan 8.270 nan 0.000 0.418 136 P HA -0.056 nan 4.420 nan 0.000 0.263 136 P C -0.579 176.703 177.300 -0.029 0.000 1.175 136 P CA 0.463 63.557 63.100 -0.009 0.000 0.761 136 P CB 0.552 32.251 31.700 -0.002 0.000 0.794 137 E N 2.010 122.197 120.200 -0.022 0.000 2.183 137 E HA 0.529 4.879 4.350 0.000 0.000 0.271 137 E C -1.028 175.513 176.600 -0.099 0.000 0.919 137 E CA -0.733 55.607 56.400 -0.099 0.000 0.781 137 E CB 0.840 30.501 29.700 -0.065 0.000 1.140 137 E HN 0.348 nan 8.360 nan 0.000 0.402 138 L N 4.163 125.234 121.223 -0.253 0.000 2.381 138 L HA 0.484 4.824 4.340 0.000 0.000 0.274 138 L C -1.291 175.383 176.870 -0.326 0.000 0.988 138 L CA -0.872 53.872 54.840 -0.159 0.000 0.824 138 L CB 1.191 43.187 42.059 -0.105 0.000 1.263 138 L HN 0.585 nan 8.230 nan 0.000 0.410 139 Y N 1.845 122.173 120.300 0.048 0.000 2.376 139 Y HA 0.548 5.098 4.550 0.000 0.000 0.340 139 Y C -0.094 175.824 175.900 0.029 0.000 0.965 139 Y CA -0.630 57.491 58.100 0.035 0.000 1.078 139 Y CB 2.326 40.825 38.460 0.064 0.000 1.193 139 Y HN 0.448 nan 8.280 nan 0.000 0.452 140 R N 3.537 124.129 120.500 0.155 0.000 2.393 140 R HA 0.639 4.979 4.340 0.000 0.000 0.315 140 R C -1.849 174.487 176.300 0.060 0.000 0.952 140 R CA -0.749 55.395 56.100 0.074 0.000 0.842 140 R CB 0.735 31.049 30.300 0.024 0.000 1.163 140 R HN 0.661 nan 8.270 nan 0.000 0.450 141 I N 3.621 124.212 120.570 0.035 0.000 2.362 141 I HA 0.229 4.399 4.170 0.000 0.000 0.289 141 I C 0.643 176.737 176.117 -0.039 0.000 0.994 141 I CA -0.344 60.961 61.300 0.007 0.000 1.158 141 I CB 1.934 39.962 38.000 0.048 0.000 1.315 141 I HN 0.607 nan 8.210 nan 0.000 0.451 142 T N 1.540 116.026 114.554 -0.112 0.000 2.824 142 T HA 0.245 4.595 4.350 0.000 0.000 0.277 142 T C 1.236 175.800 174.700 -0.226 0.000 0.975 142 T CA -0.303 61.679 62.100 -0.196 0.000 0.966 142 T CB 0.438 69.075 68.868 -0.386 0.000 1.054 142 T HN 0.584 nan 8.240 nan 0.000 0.533 143 Y N 0.455 120.697 120.300 -0.096 0.000 2.274 143 Y HA -0.043 4.507 4.550 0.000 0.000 0.290 143 Y C 1.831 177.546 175.900 -0.309 0.000 1.145 143 Y CA 1.222 59.265 58.100 -0.095 0.000 1.203 143 Y CB -0.995 37.452 38.460 -0.022 0.000 0.984 143 Y HN 0.636 nan 8.280 nan 0.000 0.533 144 D N -0.368 119.454 120.400 -0.963 0.000 2.340 144 D HA 0.115 4.755 4.640 0.000 0.000 0.220 144 D C 1.777 177.747 176.300 -0.551 0.000 1.039 144 D CA 0.693 53.914 54.000 -1.299 0.000 0.866 144 D CB -0.093 39.820 40.800 -1.478 0.000 0.913 144 D HN 0.591 nan 8.370 nan 0.000 0.523 145 G N -0.259 108.343 108.800 -0.330 0.000 2.175 145 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 145 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 145 G C 0.267 175.081 174.900 -0.144 0.000 0.982 145 G CA 0.167 45.174 45.100 -0.155 0.000 0.641 145 G HN 0.410 nan 8.290 nan 0.000 0.527 146 S N 0.362 115.934 115.700 -0.214 0.000 2.576 146 S HA 0.632 5.102 4.470 0.000 0.000 0.276 146 S C 0.105 174.645 174.600 -0.099 0.000 1.339 146 S CA 0.080 58.188 58.200 -0.154 0.000 1.039 146 S CB 1.631 64.716 63.200 -0.193 0.000 0.902 146 S HN 0.630 nan 8.310 nan 0.000 0.516 147 I N 1.801 122.342 120.570 -0.049 0.000 2.569 147 I HA 0.683 4.853 4.170 0.000 0.000 0.290 147 I C -0.931 175.205 176.117 0.033 0.000 1.088 147 I CA -0.527 60.776 61.300 0.005 0.000 1.047 147 I CB 1.269 39.279 38.000 0.017 0.000 1.237 147 I HN 0.736 nan 8.210 nan 0.000 0.421 148 A N 6.089 128.945 122.820 0.060 0.000 2.556 148 A HA 0.735 5.055 4.320 0.000 0.000 0.294 148 A C -1.579 176.038 177.584 0.055 0.000 1.091 148 A CA -0.607 51.455 52.037 0.043 0.000 0.704 148 A CB 1.608 20.597 19.000 -0.018 0.000 1.300 148 A HN 0.663 nan 8.150 nan 0.000 0.406 149 D N 1.512 121.885 120.400 -0.046 0.000 2.454 149 D HA 0.398 5.038 4.640 0.000 0.000 0.247 149 D C -0.622 175.517 176.300 -0.269 0.000 1.129 149 D CA -0.309 53.537 54.000 -0.256 0.000 0.877 149 D CB 1.235 41.679 40.800 -0.594 0.000 1.082 149 D HN 0.309 nan 8.370 nan 0.000 0.537 150 E N 2.270 122.318 120.200 -0.253 0.000 2.392 150 E HA 0.137 4.487 4.350 0.000 0.000 0.264 150 E C -1.420 174.962 176.600 -0.362 0.000 1.024 150 E CA -1.315 54.901 56.400 -0.305 0.000 0.903 150 E CB 1.225 30.746 29.700 -0.299 0.000 0.963 150 E HN 0.277 nan 8.360 nan 0.000 0.432 151 P HA 0.040 nan 4.420 nan 0.000 0.239 151 P C 0.027 177.032 177.300 -0.491 0.000 1.188 151 P CA 1.172 63.967 63.100 -0.508 0.000 0.794 151 P CB 0.439 31.741 31.700 -0.663 0.000 0.937 152 H N -1.710 117.107 119.070 -0.421 0.000 2.258 152 H HA 0.295 4.851 4.556 0.000 0.000 0.250 152 H C 0.199 175.266 175.328 -0.436 0.000 0.908 152 H CA -0.157 55.562 56.048 -0.549 0.000 1.096 152 H CB 0.401 29.577 29.762 -0.977 0.000 1.422 152 H HN 0.046 nan 8.280 nan 0.000 0.469 153 F N -0.691 119.119 119.950 -0.234 0.000 2.645 153 F HA 0.667 5.194 4.527 0.000 0.000 0.310 153 F C -1.800 173.936 175.800 -0.107 0.000 1.102 153 F CA -1.526 56.377 58.000 -0.162 0.000 0.952 153 F CB 1.147 40.041 39.000 -0.178 0.000 1.326 153 F HN -0.293 nan 8.300 nan 0.000 0.456 154 V N 2.692 122.755 119.914 0.248 0.000 2.577 154 V HA 0.699 4.819 4.120 0.000 0.000 0.303 154 V C -0.898 175.291 176.094 0.158 0.000 1.042 154 V CA -0.744 61.652 62.300 0.159 0.000 0.872 154 V CB 1.871 33.735 31.823 0.068 0.000 0.998 154 V HN 0.818 nan 8.190 nan 0.000 0.423 155 V N 6.255 126.254 119.914 0.142 0.000 2.628 155 V HA 0.755 4.875 4.120 0.000 0.000 0.306 155 V C -0.197 175.930 176.094 0.055 0.000 1.045 155 V CA -0.518 61.832 62.300 0.082 0.000 0.905 155 V CB 1.717 33.586 31.823 0.076 0.000 0.997 155 V HN 0.955 nan 8.190 nan 0.000 0.436 156 M N 2.024 121.644 119.600 0.034 0.000 2.490 156 M HA 0.798 5.278 4.480 0.000 0.000 0.286 156 M C -0.351 175.963 176.300 0.024 0.000 1.185 156 M CA -0.272 55.045 55.300 0.028 0.000 0.912 156 M CB 2.141 34.748 32.600 0.012 0.000 1.744 156 M HN 1.367 nan 8.290 nan 0.000 0.494 157 G N 0.716 109.538 108.800 0.037 0.000 3.039 157 G HA2 0.444 4.404 3.960 0.000 0.000 0.686 157 G HA3 0.444 4.404 3.960 0.000 0.000 0.686 157 G C 0.148 175.069 174.900 0.036 0.000 1.066 157 G CA 0.047 45.171 45.100 0.041 0.000 0.774 157 G HN 2.710 nan 8.290 nan 0.000 0.591 158 G N 0.710 109.533 108.800 0.037 0.000 2.569 158 G HA2 0.189 4.149 3.960 0.000 0.000 0.259 158 G HA3 0.189 4.149 3.960 0.000 0.000 0.259 158 G C 0.410 175.327 174.900 0.028 0.000 1.263 158 G CA 0.671 45.789 45.100 0.030 0.000 0.928 158 G HN 2.244 nan 8.290 nan 0.000 0.572 159 T N 1.078 115.646 114.554 0.022 0.000 2.727 159 T HA 0.463 4.813 4.350 0.000 0.000 0.295 159 T C 1.786 176.498 174.700 0.019 0.000 0.915 159 T CA 0.785 62.898 62.100 0.021 0.000 1.066 159 T CB 0.972 69.850 68.868 0.016 0.000 0.891 159 T HN 1.196 nan 8.240 nan 0.000 0.516 160 T N 1.011 115.580 114.554 0.026 0.000 2.937 160 T HA -0.015 4.335 4.350 0.000 0.000 0.260 160 T C 1.609 176.322 174.700 0.022 0.000 1.051 160 T CA 0.279 62.395 62.100 0.026 0.000 1.141 160 T CB -0.174 68.718 68.868 0.040 0.000 0.879 160 T HN 0.461 nan 8.240 nan 0.000 0.459 161 E N 2.540 122.755 120.200 0.025 0.000 2.068 161 E HA -0.124 4.226 4.350 0.000 0.000 0.207 161 E C -0.345 176.262 176.600 0.012 0.000 1.032 161 E CA 2.369 58.784 56.400 0.024 0.000 0.839 161 E CB -1.010 28.703 29.700 0.023 0.000 0.758 161 E HN 0.499 nan 8.360 nan 0.000 0.457 162 P HA -0.114 nan 4.420 nan 0.000 0.219 162 P C 1.254 178.540 177.300 -0.023 0.000 1.150 162 P CA 1.329 64.425 63.100 -0.006 0.000 0.814 162 P CB 0.020 31.718 31.700 -0.004 0.000 0.787 163 I N -0.094 120.460 120.570 -0.026 0.000 2.286 163 I HA -0.138 4.032 4.170 0.000 0.000 0.245 163 I C 2.596 178.655 176.117 -0.096 0.000 1.104 163 I CA 1.317 62.585 61.300 -0.053 0.000 1.397 163 I CB -0.814 37.163 38.000 -0.038 0.000 1.072 163 I HN -0.103 nan 8.210 nan 0.000 0.417 164 A N 0.551 123.338 122.820 -0.056 0.000 1.929 164 A HA -0.205 4.115 4.320 0.000 0.000 0.216 164 A C 2.141 179.696 177.584 -0.048 0.000 1.176 164 A CA 1.679 53.686 52.037 -0.051 0.000 0.628 164 A CB -0.910 18.140 19.000 0.083 0.000 0.816 164 A HN 0.491 nan 8.150 nan 0.000 0.444 165 N N 0.127 118.819 118.700 -0.013 0.000 2.084 165 N HA -0.142 4.598 4.740 0.000 0.000 0.190 165 N C 1.976 177.469 175.510 -0.029 0.000 1.030 165 N CA 1.121 54.174 53.050 0.004 0.000 0.849 165 N CB -0.186 38.307 38.487 0.010 0.000 1.012 165 N HN 0.383 nan 8.380 nan 0.000 0.423 166 A N 1.347 124.130 122.820 -0.061 0.000 1.948 166 A HA -0.126 4.194 4.320 0.000 0.000 0.220 166 A C 2.199 179.714 177.584 -0.115 0.000 1.177 166 A CA 1.022 53.016 52.037 -0.072 0.000 0.636 166 A CB -0.629 18.328 19.000 -0.072 0.000 0.815 166 A HN 0.333 nan 8.150 nan 0.000 0.449 167 L N -0.926 120.149 121.223 -0.247 0.000 2.109 167 L HA -0.121 4.219 4.340 0.000 0.000 0.207 167 L C 2.309 179.066 176.870 -0.188 0.000 1.086 167 L CA 1.160 55.736 54.840 -0.440 0.000 0.760 167 L CB -0.364 40.969 42.059 -1.210 0.000 0.910 167 L HN 0.325 nan 8.230 nan 0.000 0.437 168 K N 0.063 120.462 120.400 -0.003 0.000 2.442 168 K HA -0.212 4.108 4.320 0.000 0.000 0.200 168 K C 1.367 178.068 176.600 0.169 0.000 1.045 168 K CA 1.299 57.736 56.287 0.249 0.000 0.937 168 K CB 0.039 32.662 32.500 0.205 0.000 0.757 168 K HN 0.503 nan 8.250 nan 0.000 0.474 169 E N -0.922 119.331 120.200 0.089 0.000 2.357 169 E HA -0.040 4.310 4.350 0.000 0.000 0.202 169 E C 1.798 178.432 176.600 0.057 0.000 0.855 169 E CA 0.482 56.923 56.400 0.069 0.000 1.048 169 E CB 0.274 29.994 29.700 0.033 0.000 1.037 169 E HN 0.163 nan 8.360 nan 0.000 0.499 170 S N 0.571 116.284 115.700 0.023 0.000 2.474 170 S HA -0.147 4.323 4.470 0.000 0.000 0.235 170 S C 0.755 175.369 174.600 0.023 0.000 0.997 170 S CA 0.059 58.260 58.200 0.000 0.000 0.949 170 S CB -0.494 62.687 63.200 -0.033 0.000 0.766 170 S HN 0.311 nan 8.310 nan 0.000 0.517 171 Y N 3.416 123.693 120.300 -0.039 0.000 2.754 171 Y HA 0.382 4.932 4.550 0.000 0.000 0.349 171 Y C 0.332 176.225 175.900 -0.012 0.000 1.179 171 Y CA -0.858 57.242 58.100 0.001 0.000 1.538 171 Y CB -0.498 38.046 38.460 0.140 0.000 1.200 171 Y HN 0.314 nan 8.280 nan 0.000 0.522 172 A N 7.070 129.576 122.820 -0.523 0.000 2.310 172 A HA 0.172 4.492 4.320 0.000 0.000 0.300 172 A C 1.458 178.539 177.584 -0.838 0.000 1.269 172 A CA -0.433 51.306 52.037 -0.497 0.000 0.909 172 A CB 0.046 18.895 19.000 -0.253 0.000 1.144 172 A HN 0.925 nan 8.150 nan 0.000 0.540 173 E N 2.140 121.892 120.200 -0.747 0.000 2.132 173 E HA -0.251 4.099 4.350 0.000 0.000 0.218 173 E C 0.196 176.609 176.600 -0.311 0.000 1.058 173 E CA 1.842 57.917 56.400 -0.542 0.000 0.882 173 E CB 0.130 29.707 29.700 -0.204 0.000 0.774 173 E HN 0.730 nan 8.360 nan 0.000 0.467 174 N N -0.315 118.260 118.700 -0.208 0.000 2.699 174 N HA 0.249 4.989 4.740 0.000 0.000 0.317 174 N C -1.025 174.437 175.510 -0.080 0.000 1.661 174 N CA 0.381 53.365 53.050 -0.111 0.000 0.979 174 N CB 0.447 38.887 38.487 -0.078 0.000 1.329 174 N HN 0.194 nan 8.380 nan 0.000 0.497 175 A N -0.197 122.573 122.820 -0.083 0.000 2.387 175 A HA 0.357 4.677 4.320 0.000 0.000 0.251 175 A C 0.769 178.415 177.584 0.105 0.000 1.113 175 A CA -0.129 51.895 52.037 -0.022 0.000 0.794 175 A CB 0.045 19.013 19.000 -0.054 0.000 1.069 175 A HN 0.365 nan 8.150 nan 0.000 0.506 176 S N -1.494 114.258 115.700 0.086 0.000 2.672 176 S HA 0.342 4.812 4.470 0.000 0.000 0.276 176 S C 1.173 175.847 174.600 0.125 0.000 1.207 176 S CA -0.322 57.962 58.200 0.140 0.000 1.002 176 S CB 0.642 63.873 63.200 0.052 0.000 0.998 176 S HN 0.925 nan 8.310 nan 0.000 0.542 177 L N 3.235 124.537 121.223 0.132 0.000 1.990 177 L HA -0.042 4.298 4.340 0.000 0.000 0.213 177 L C 2.727 179.489 176.870 -0.179 0.000 1.072 177 L CA 2.827 57.552 54.840 -0.192 0.000 0.755 177 L CB -1.386 40.665 42.059 -0.014 0.000 0.889 177 L HN 0.939 nan 8.230 nan 0.000 0.432 178 T N -2.257 112.254 114.554 -0.073 0.000 2.951 178 T HA -0.124 4.226 4.350 0.000 0.000 0.268 178 T C 1.429 176.090 174.700 -0.065 0.000 1.073 178 T CA 1.582 63.643 62.100 -0.065 0.000 1.134 178 T CB -0.262 68.586 68.868 -0.034 0.000 0.884 178 T HN 0.454 nan 8.240 nan 0.000 0.479 179 D N 0.818 121.185 120.400 -0.054 0.000 2.091 179 D HA 0.189 4.829 4.640 0.000 0.000 0.199 179 D C 2.416 178.673 176.300 -0.071 0.000 0.980 179 D CA 1.214 55.183 54.000 -0.051 0.000 0.831 179 D CB -0.349 40.431 40.800 -0.034 0.000 0.987 179 D HN 0.455 nan 8.370 nan 0.000 0.460 180 A N 0.384 123.148 122.820 -0.094 0.000 1.933 180 A HA -0.110 4.210 4.320 0.000 0.000 0.218 180 A C 2.032 179.544 177.584 -0.120 0.000 1.175 180 A CA 0.916 52.889 52.037 -0.107 0.000 0.628 180 A CB -0.709 18.205 19.000 -0.144 0.000 0.814 180 A HN 0.260 nan 8.150 nan 0.000 0.444 181 L N 0.013 121.146 121.223 -0.150 0.000 2.017 181 L HA -0.139 4.201 4.340 0.000 0.000 0.208 181 L C 2.406 179.229 176.870 -0.078 0.000 1.073 181 L CA 2.604 57.373 54.840 -0.118 0.000 0.745 181 L CB -0.694 41.294 42.059 -0.118 0.000 0.894 181 L HN 0.462 nan 8.230 nan 0.000 0.432 182 R N -0.265 120.193 120.500 -0.069 0.000 2.097 182 R HA -0.195 4.145 4.340 0.000 0.000 0.236 182 R C 2.165 178.434 176.300 -0.052 0.000 1.135 182 R CA 2.286 58.355 56.100 -0.053 0.000 0.934 182 R CB -0.594 29.677 30.300 -0.047 0.000 0.846 182 R HN 0.383 nan 8.270 nan 0.000 0.431 183 I N 1.054 121.590 120.570 -0.056 0.000 2.194 183 I HA -0.255 3.915 4.170 0.000 0.000 0.246 183 I C 2.355 178.437 176.117 -0.059 0.000 1.093 183 I CA 1.701 62.969 61.300 -0.053 0.000 1.355 183 I CB -1.675 36.296 38.000 -0.049 0.000 1.046 183 I HN 0.442 nan 8.210 nan 0.000 0.413 184 A N 0.687 123.471 122.820 -0.060 0.000 1.828 184 A HA -0.158 4.162 4.320 0.000 0.000 0.215 184 A C 2.463 180.014 177.584 -0.055 0.000 1.203 184 A CA 2.223 54.223 52.037 -0.062 0.000 0.614 184 A CB -1.194 17.771 19.000 -0.057 0.000 0.844 184 A HN 0.211 nan 8.150 nan 0.000 0.445 185 V N 0.248 120.134 119.914 -0.046 0.000 2.453 185 V HA -0.305 3.815 4.120 0.000 0.000 0.252 185 V C 2.965 179.039 176.094 -0.035 0.000 1.068 185 V CA 2.143 64.421 62.300 -0.035 0.000 1.070 185 V CB -1.552 30.253 31.823 -0.031 0.000 0.664 185 V HN 0.652 nan 8.190 nan 0.000 0.461 186 A N 0.195 122.991 122.820 -0.040 0.000 1.855 186 A HA -0.058 4.262 4.320 0.000 0.000 0.215 186 A C 2.464 180.022 177.584 -0.044 0.000 1.191 186 A CA 1.972 53.986 52.037 -0.038 0.000 0.613 186 A CB -0.921 18.056 19.000 -0.038 0.000 0.829 186 A HN 0.596 nan 8.150 nan 0.000 0.442 187 A N -0.721 122.064 122.820 -0.060 0.000 1.978 187 A HA -0.071 4.249 4.320 0.000 0.000 0.220 187 A C 2.198 179.744 177.584 -0.064 0.000 1.170 187 A CA 1.574 53.565 52.037 -0.077 0.000 0.636 187 A CB -0.547 18.379 19.000 -0.124 0.000 0.810 187 A HN 0.527 nan 8.150 nan 0.000 0.448 188 L N -1.233 119.959 121.223 -0.051 0.000 2.044 188 L HA -0.090 4.250 4.340 0.000 0.000 0.205 188 L C 2.710 179.565 176.870 -0.024 0.000 1.075 188 L CA 1.142 55.962 54.840 -0.035 0.000 0.747 188 L CB -0.247 41.797 42.059 -0.026 0.000 0.903 188 L HN 0.313 nan 8.230 nan 0.000 0.435 189 R N -0.623 119.863 120.500 -0.023 0.000 2.200 189 R HA -0.189 4.151 4.340 0.000 0.000 0.234 189 R C 2.201 178.491 176.300 -0.017 0.000 1.127 189 R CA 1.055 57.144 56.100 -0.017 0.000 0.989 189 R CB -0.372 29.918 30.300 -0.017 0.000 0.869 189 R HN 0.473 nan 8.270 nan 0.000 0.459 190 A N 0.421 123.228 122.820 -0.023 0.000 1.940 190 A HA -0.072 4.248 4.320 0.000 0.000 0.219 190 A C 1.564 179.140 177.584 -0.014 0.000 1.176 190 A CA 1.568 53.593 52.037 -0.020 0.000 0.631 190 A CB -0.355 18.628 19.000 -0.029 0.000 0.814 190 A HN 0.386 nan 8.150 nan 0.000 0.446 191 G N -0.478 108.313 108.800 -0.014 0.000 3.714 191 G HA2 0.471 4.431 3.960 0.000 0.000 0.276 191 G HA3 0.471 4.431 3.960 0.000 0.000 0.276 191 G C -0.245 174.654 174.900 -0.003 0.000 1.058 191 G CA 0.680 45.776 45.100 -0.006 0.000 1.700 191 G HN 0.480 nan 8.290 nan 0.000 0.605 204 G N 1.125 109.922 108.800 -0.004 0.000 2.273 204 G HA2 -0.119 3.841 3.960 0.000 0.000 0.280 204 G HA3 -0.119 3.841 3.960 0.000 0.000 0.280 204 G C 0.035 174.931 174.900 -0.006 0.000 1.047 204 G CA 0.289 45.386 45.100 -0.006 0.000 0.869 204 G HN 0.693 nan 8.290 nan 0.000 0.502 205 V N -0.809 119.103 119.914 -0.004 0.000 3.441 205 V HA 0.665 4.785 4.120 0.000 0.000 0.300 205 V C 1.897 177.989 176.094 -0.002 0.000 1.062 205 V CA 0.075 62.373 62.300 -0.004 0.000 1.064 205 V CB 1.087 32.908 31.823 -0.003 0.000 1.197 205 V HN 1.113 nan 8.190 nan 0.000 0.451 206 A N 0.544 123.363 122.820 -0.003 0.000 2.207 206 A HA 0.070 4.390 4.320 0.000 0.000 0.205 206 A C 1.279 178.865 177.584 0.003 0.000 1.310 206 A CA 1.118 53.155 52.037 -0.001 0.000 0.926 206 A CB -0.696 18.303 19.000 -0.002 0.000 0.778 206 A HN 0.709 nan 8.150 nan 0.000 0.497 207 S N -0.026 115.676 115.700 0.004 0.000 2.222 207 S HA 0.563 5.033 4.470 0.000 0.000 0.173 207 S C -0.381 174.225 174.600 0.010 0.000 1.466 207 S CA -0.537 57.667 58.200 0.006 0.000 1.184 207 S CB -1.144 62.059 63.200 0.004 0.000 1.168 207 S HN 0.622 nan 8.310 nan 0.000 0.475 208 L N -0.635 120.597 121.223 0.014 0.000 2.786 208 L HA 0.728 5.068 4.340 0.000 0.000 0.259 208 L C -0.837 176.050 176.870 0.028 0.000 1.099 208 L CA -0.954 53.898 54.840 0.020 0.000 0.995 208 L CB 0.726 42.795 42.059 0.016 0.000 1.580 208 L HN 0.138 nan 8.230 nan 0.000 0.373 209 E N 0.081 120.303 120.200 0.037 0.000 2.176 209 E HA 0.745 5.095 4.350 0.000 0.000 0.267 209 E C -1.886 174.746 176.600 0.054 0.000 0.893 209 E CA -0.668 55.762 56.400 0.051 0.000 0.761 209 E CB 2.215 31.955 29.700 0.068 0.000 1.133 209 E HN 0.516 nan 8.360 nan 0.000 0.409 210 V N 2.439 122.382 119.914 0.050 0.000 2.686 210 V HA 0.819 4.939 4.120 0.000 0.000 0.306 210 V C -0.721 175.391 176.094 0.029 0.000 1.065 210 V CA -0.526 61.799 62.300 0.041 0.000 0.894 210 V CB 1.533 33.358 31.823 0.005 0.000 1.004 210 V HN 0.797 nan 8.190 nan 0.000 0.424 211 A N 3.748 126.596 122.820 0.048 0.000 2.606 211 A HA 0.989 5.309 4.320 0.000 0.000 0.293 211 A C -1.108 176.478 177.584 0.002 0.000 1.082 211 A CA -0.355 51.639 52.037 -0.072 0.000 0.685 211 A CB 2.255 21.151 19.000 -0.174 0.000 1.284 211 A HN 1.792 nan 8.150 nan 0.000 0.408 212 V N -1.425 118.400 119.914 -0.149 0.000 2.962 212 V HA 0.828 4.948 4.120 0.000 0.000 0.313 212 V C -1.312 174.793 176.094 0.019 0.000 1.099 212 V CA -0.909 61.383 62.300 -0.014 0.000 0.971 212 V CB 1.688 33.510 31.823 -0.001 0.000 1.028 212 V HN 0.733 nan 8.190 nan 0.000 0.430 213 L N 3.000 124.319 121.223 0.159 0.000 2.352 213 L HA 0.449 4.789 4.340 0.000 0.000 0.272 213 L C 0.060 177.026 176.870 0.160 0.000 1.109 213 L CA 0.319 55.291 54.840 0.219 0.000 0.952 213 L CB -0.131 42.110 42.059 0.304 0.000 1.314 213 L HN 0.923 nan 8.230 nan 0.000 0.427 214 D N 2.051 122.531 120.400 0.134 0.000 2.367 214 D HA 0.185 4.825 4.640 0.000 0.000 0.255 214 D C 1.336 177.702 176.300 0.111 0.000 1.300 214 D CA 0.271 54.342 54.000 0.118 0.000 0.959 214 D CB 1.120 41.981 40.800 0.102 0.000 1.064 214 D HN 0.547 nan 8.370 nan 0.000 0.509 215 A N 4.127 126.990 122.820 0.072 0.000 2.131 215 A HA -0.238 4.082 4.320 0.000 0.000 0.220 215 A C 1.981 179.628 177.584 0.105 0.000 1.158 215 A CA 1.199 53.279 52.037 0.071 0.000 0.665 215 A CB -0.433 18.568 19.000 0.001 0.000 0.795 215 A HN 0.623 nan 8.150 nan 0.000 0.460 216 N N -0.601 118.160 118.700 0.102 0.000 2.446 216 N HA -0.026 4.714 4.740 0.000 0.000 0.179 216 N C 0.617 176.286 175.510 0.266 0.000 1.054 216 N CA 0.059 53.201 53.050 0.153 0.000 0.905 216 N CB -0.037 38.507 38.487 0.094 0.000 0.973 216 N HN 0.181 nan 8.380 nan 0.000 0.448 217 R N 0.866 121.480 120.500 0.190 0.000 2.679 217 R HA 0.041 4.381 4.340 0.000 0.000 0.268 217 R C -1.536 174.835 176.300 0.117 0.000 1.044 217 R CA -1.154 55.026 56.100 0.133 0.000 1.105 217 R CB -0.090 30.272 30.300 0.104 0.000 0.989 217 R HN 0.195 nan 8.270 nan 0.000 0.447 218 P HA -0.056 nan 4.420 nan 0.000 0.212 218 P C 0.935 178.164 177.300 -0.119 0.000 1.180 218 P CA 1.220 64.097 63.100 -0.372 0.000 0.906 218 P CB 0.322 31.788 31.700 -0.389 0.000 0.782 219 R N -1.363 119.101 120.500 -0.060 0.000 1.933 219 R HA 0.228 4.568 4.340 0.000 0.000 0.167 219 R C 0.529 176.845 176.300 0.026 0.000 1.823 219 R CA -0.152 55.934 56.100 -0.022 0.000 1.418 219 R CB 0.270 30.537 30.300 -0.055 0.000 1.174 219 R HN -0.146 nan 8.270 nan 0.000 0.476 220 R N 1.633 122.146 120.500 0.021 0.000 2.387 220 R HA 0.125 4.465 4.340 0.000 0.000 0.321 220 R C -0.257 176.124 176.300 0.134 0.000 1.174 220 R CA 0.143 56.281 56.100 0.063 0.000 1.002 220 R CB 1.016 31.348 30.300 0.052 0.000 1.028 220 R HN 0.380 nan 8.270 nan 0.000 0.482 221 A N 4.023 126.947 122.820 0.174 0.000 2.416 221 A HA 0.034 4.354 4.320 0.000 0.000 0.252 221 A C -0.099 177.649 177.584 0.273 0.000 1.353 221 A CA -0.044 52.114 52.037 0.201 0.000 0.996 221 A CB -0.327 18.793 19.000 0.200 0.000 0.961 221 A HN 0.580 nan 8.150 nan 0.000 0.523 222 F N -0.145 119.875 119.950 0.117 0.000 2.492 222 F HA 0.712 5.239 4.527 0.000 0.000 0.327 222 F C 0.239 176.106 175.800 0.112 0.000 1.079 222 F CA -0.985 57.097 58.000 0.136 0.000 0.967 222 F CB 1.184 40.258 39.000 0.122 0.000 1.169 222 F HN 0.123 nan 8.300 nan 0.000 0.472 223 R N 4.843 125.044 120.500 -0.499 0.000 2.522 223 R HA 0.312 4.652 4.340 0.000 0.000 0.273 223 R C -1.398 174.636 176.300 -0.445 0.000 1.133 223 R CA -0.772 55.159 56.100 -0.280 0.000 0.969 223 R CB 1.560 31.804 30.300 -0.093 0.000 1.235 223 R HN 0.787 nan 8.270 nan 0.000 0.433 224 R N 3.456 123.832 120.500 -0.207 0.000 2.390 224 R HA 0.304 4.644 4.340 0.000 0.000 0.291 224 R C -0.138 176.130 176.300 -0.053 0.000 1.070 224 R CA -0.613 55.427 56.100 -0.101 0.000 1.014 224 R CB 0.745 31.081 30.300 0.059 0.000 1.007 224 R HN 0.285 nan 8.270 nan 0.000 0.466 225 I N 1.869 122.413 120.570 -0.043 0.000 2.297 225 I HA 0.027 4.197 4.170 0.000 0.000 0.291 225 I C 1.168 177.285 176.117 -0.001 0.000 1.033 225 I CA 0.445 61.731 61.300 -0.023 0.000 1.253 225 I CB 1.500 39.480 38.000 -0.034 0.000 1.396 225 I HN 0.606 nan 8.210 nan 0.000 0.476 226 T N 3.794 118.352 114.554 0.006 0.000 3.141 226 T HA 0.184 4.534 4.350 0.000 0.000 0.391 226 T C 1.375 176.080 174.700 0.009 0.000 1.170 226 T CA 0.594 62.702 62.100 0.014 0.000 1.054 226 T CB 0.271 69.149 68.868 0.017 0.000 1.487 226 T HN 0.734 nan 8.240 nan 0.000 0.530 227 G N 0.089 108.895 108.800 0.010 0.000 2.473 227 G HA2 -0.091 3.869 3.960 0.000 0.000 0.212 227 G HA3 -0.091 3.869 3.960 0.000 0.000 0.212 227 G C 1.979 176.881 174.900 0.003 0.000 1.211 227 G CA 0.990 46.094 45.100 0.007 0.000 0.813 227 G HN 0.744 nan 8.290 nan 0.000 0.541 228 S N 1.419 117.121 115.700 0.003 0.000 2.368 228 S HA 0.143 4.613 4.470 0.000 0.000 0.224 228 S C 2.629 177.228 174.600 -0.001 0.000 1.029 228 S CA 1.521 59.722 58.200 0.002 0.000 0.988 228 S CB -0.593 62.608 63.200 0.003 0.000 0.838 228 S HN 0.582 nan 8.310 nan 0.000 0.462 229 A N 2.129 124.949 122.820 0.000 0.000 1.940 229 A HA 0.043 4.363 4.320 0.000 0.000 0.219 229 A C 2.266 179.846 177.584 -0.008 0.000 1.176 229 A CA 1.514 53.550 52.037 -0.002 0.000 0.631 229 A CB -0.931 18.069 19.000 -0.001 0.000 0.814 229 A HN 0.608 nan 8.150 nan 0.000 0.446 230 L N -0.856 120.362 121.223 -0.009 0.000 2.012 230 L HA -0.252 4.088 4.340 0.000 0.000 0.210 230 L C 2.615 179.476 176.870 -0.015 0.000 1.073 230 L CA 1.950 56.781 54.840 -0.014 0.000 0.748 230 L CB -0.426 41.627 42.059 -0.010 0.000 0.891 230 L HN 0.365 nan 8.230 nan 0.000 0.431 231 Q N 0.212 120.006 119.800 -0.010 0.000 2.112 231 Q HA -0.244 4.096 4.340 0.000 0.000 0.206 231 Q C 2.191 178.184 176.000 -0.012 0.000 0.987 231 Q CA 1.813 57.610 55.803 -0.010 0.000 0.858 231 Q CB -0.590 28.144 28.738 -0.007 0.000 0.905 231 Q HN 0.733 nan 8.270 nan 0.000 0.420 232 A N -0.291 122.523 122.820 -0.011 0.000 2.259 232 A HA -0.048 4.272 4.320 0.000 0.000 0.212 232 A C 1.575 179.149 177.584 -0.016 0.000 1.178 232 A CA 0.877 52.908 52.037 -0.011 0.000 0.734 232 A CB -0.151 18.844 19.000 -0.007 0.000 0.774 232 A HN 0.281 nan 8.150 nan 0.000 0.481 233 L N -2.377 118.833 121.223 -0.022 0.000 2.902 233 L HA 0.341 4.681 4.340 0.000 0.000 0.254 233 L C 0.454 177.304 176.870 -0.034 0.000 1.115 233 L CA -0.125 54.697 54.840 -0.030 0.000 0.947 233 L CB -0.089 41.946 42.059 -0.042 0.000 1.369 233 L HN 0.269 nan 8.230 nan 0.000 0.538 234 L N 0.739 121.946 121.223 -0.028 0.000 2.506 234 L HA 0.138 4.478 4.340 0.000 0.000 0.281 234 L C 0.204 177.058 176.870 -0.026 0.000 1.228 234 L CA 0.297 55.120 54.840 -0.027 0.000 0.850 234 L CB 0.878 42.925 42.059 -0.020 0.000 1.110 234 L HN -0.120 nan 8.230 nan 0.000 0.496 235 V N 4.625 124.523 119.914 -0.027 0.000 2.498 235 V HA 0.210 4.330 4.120 0.000 0.000 0.279 235 V C -0.170 175.912 176.094 -0.020 0.000 1.048 235 V CA -0.687 61.598 62.300 -0.025 0.000 0.967 235 V CB 1.275 33.080 31.823 -0.030 0.000 0.988 235 V HN 0.891 nan 8.190 nan 0.000 0.473 236 D N 4.602 124.991 120.400 -0.018 0.000 2.390 236 D HA 0.245 4.885 4.640 0.000 0.000 0.249 236 D C 0.097 176.388 176.300 -0.015 0.000 1.144 236 D CA 0.282 54.273 54.000 -0.015 0.000 0.880 236 D CB 1.159 41.951 40.800 -0.013 0.000 1.182 236 D HN 0.865 nan 8.370 nan 0.000 0.451 237 Q N 0.000 119.792 119.800 -0.013 0.000 2.315 237 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 237 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 237 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 237 Q HN 0.000 nan 8.270 nan 0.000 0.481